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Compile Data Set for Download or QSAR

Found 155 hits with Last Name = 'quan' and Initial = 'y'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022057
PNG
((1-Amino-2-chloro-ethyl)-phosphonic acid | CHEMBL3...)
Show SMILES NC(CCl)P(O)(O)=O
Show InChI InChI=1S/C2H7ClNO3P/c3-1-2(4)8(5,6)7/h2H,1,4H2,(H2,5,6,7)
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022057
PNG
((1-Amino-2-chloro-ethyl)-phosphonic acid | CHEMBL3...)
Show SMILES NC(CCl)P(O)(O)=O
Show InChI InChI=1S/C2H7ClNO3P/c3-1-2(4)8(5,6)7/h2H,1,4H2,(H2,5,6,7)
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3.80E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined for Alanine racemase from Pseudomonas aeruginosa


J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022057
PNG
((1-Amino-2-chloro-ethyl)-phosphonic acid | CHEMBL3...)
Show SMILES NC(CCl)P(O)(O)=O
Show InChI InChI=1S/C2H7ClNO3P/c3-1-2(4)8(5,6)7/h2H,1,4H2,(H2,5,6,7)
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8.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Apparent binding affinity of the compound was determined for Alanine racemase from Pseudomonas aeruginosa


J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022058
PNG
((1-Amino-2,2-dichloro-ethyl)-phosphonic acid | CHE...)
Show SMILES NC(C(Cl)Cl)P(O)(O)=O
Show InChI InChI=1S/C2H6Cl2NO3P/c3-1(4)2(5)9(6,7)8/h1-2H,5H2,(H2,6,7,8)
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1.30E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined for Alanine racemase from Pseudomonas aeruginosa


J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022058
PNG
((1-Amino-2,2-dichloro-ethyl)-phosphonic acid | CHE...)
Show SMILES NC(C(Cl)Cl)P(O)(O)=O
Show InChI InChI=1S/C2H6Cl2NO3P/c3-1(4)2(5)9(6,7)8/h1-2H,5H2,(H2,6,7,8)
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2.00E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022057
PNG
((1-Amino-2-chloro-ethyl)-phosphonic acid | CHEMBL3...)
Show SMILES NC(CCl)P(O)(O)=O
Show InChI InChI=1S/C2H7ClNO3P/c3-1-2(4)8(5,6)7/h2H,1,4H2,(H2,5,6,7)
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2.20E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined for Alanine racemase from Pseudomonas aeruginosa


J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50019385
PNG
((1-Amino-allyl)-phosphonic acid | CHEMBL154711)
Show SMILES CCC(=N)P(O)(O)=O
Show InChI InChI=1S/C3H8NO3P/c1-2-3(4)8(5,6)7/h4H,2H2,1H3,(H2,5,6,7)
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8.50E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of alanine racemase from Pseudomonas aeruginosa


J Med Chem 29: 579-81 (1986)


BindingDB Entry DOI: 10.7270/Q26T0KMV
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022058
PNG
((1-Amino-2,2-dichloro-ethyl)-phosphonic acid | CHE...)
Show SMILES NC(C(Cl)Cl)P(O)(O)=O
Show InChI InChI=1S/C2H6Cl2NO3P/c3-1(4)2(5)9(6,7)8/h1-2H,5H2,(H2,6,7,8)
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1.50E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Apparent binding affinity of the compound was determined for Alanine racemase from Pseudomonas aeruginosa


J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243059
PNG
(PTP inhibitor, 4k)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C16H11F3O4/c17-16(18,19)9-3-1-2-8(4-9)13-7-12(22)15-11(21)5-10(20)6-14(15)23-13/h1-6,13,20-21H,7H2
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n/an/a 2.37E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243055
PNG
(PTP inhibitor, 4g)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccc(Cl)cc1Cl
Show InChI InChI=1/C15H10Cl2O4/c16-7-1-2-9(10(17)3-7)13-6-12(20)15-11(19)4-8(18)5-14(15)21-13/h1-5,13,18-19H,6H2
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n/an/a 2.40E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243051
PNG
(PTP inhibitor, 4c)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccc(F)cc1
Show InChI InChI=1/C15H11FO4/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,17-18H,7H2
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n/an/a 2.66E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM23197
PNG
((1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-hydroxy-...)
Show SMILES [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C)C(O)=O |r,t:15|
Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22-,23+,24+,27+,28-,29-,30+/m1/s1
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n/an/a 3.20E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243058
PNG
(PTP inhibitor, 4j)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccc(Br)cc1
Show InChI InChI=1/C15H11BrO4/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,17-18H,7H2
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n/an/a 3.48E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243054
PNG
(PTP inhibitor, 4f)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccc(Cl)cc1
Show InChI InChI=1/C15H11ClO4/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,17-18H,7H2
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n/an/a 3.60E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243053
PNG
(PTP inhibitor, 4e)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1cccc(Cl)c1
Show InChI InChI=1/C15H11ClO4/c16-9-3-1-2-8(4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,17-18H,7H2
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n/an/a 4.18E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243056
PNG
(PTP inhibitor, 4h)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccccc1Br
Show InChI InChI=1/C15H11BrO4/c16-10-4-2-1-3-9(10)13-7-12(19)15-11(18)5-8(17)6-14(15)20-13/h1-6,13,17-18H,7H2
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n/an/a 4.90E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243057
PNG
(PTP inhibitor, 4i)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1cccc(Br)c1
Show InChI InChI=1/C15H11BrO4/c16-9-3-1-2-8(4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,17-18H,7H2
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n/an/a 7.33E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243050
PNG
(PTP inhibitor, 4b)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1cccc(F)c1
Show InChI InChI=1/C15H11FO4/c16-9-3-1-2-8(4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,17-18H,7H2
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n/an/a 7.98E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM243059
PNG
(PTP inhibitor, 4k)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C16H11F3O4/c17-16(18,19)9-3-1-2-8(4-9)13-7-12(22)15-11(21)5-10(20)6-14(15)23-13/h1-6,13,20-21H,7H2
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n/an/a 8.54E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM243059
PNG
(PTP inhibitor, 4k)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C16H11F3O4/c17-16(18,19)9-3-1-2-8(4-9)13-7-12(22)15-11(21)5-10(20)6-14(15)23-13/h1-6,13,20-21H,7H2
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n/an/a 8.82E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243049
PNG
(PTP inhibitor, 4a)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccccc1F
Show InChI InChI=1/C15H11FO4/c16-10-4-2-1-3-9(10)13-7-12(19)15-11(18)5-8(17)6-14(15)20-13/h1-6,13,17-18H,7H2
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n/an/a 9.06E+3n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243052
PNG
(PTP inhibitor, 4d)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccccc1Cl
Show InChI InChI=1/C15H11ClO4/c16-10-4-2-1-3-9(10)13-7-12(19)15-11(18)5-8(17)6-14(15)20-13/h1-6,13,17-18H,7H2
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n/an/a 1.02E+4n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243062
PNG
(PTP inhibitor, 4n)
Show SMILES COc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3
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n/an/a 1.31E+4n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243061
PNG
(PTP inhibitor, 4m)
Show SMILES Cc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C16H14O4/c1-9-2-4-10(5-3-9)14-8-13(19)16-12(18)6-11(17)7-15(16)20-14/h2-7,14,17-18H,8H2,1H3
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n/an/a 1.41E+4n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188481
PNG
(CHEMBL378907 | Phe-Tyr)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C18H21N3O3/c19-15(10-12-4-2-1-3-5-12)18(24)21-16(17(20)23)11-13-6-8-14(22)9-7-13/h1-9,15-16,22H,10-11,19H2,(H2,20,23)(H,21,24)/t15-,16-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM243060
PNG
(PTP inhibitor, 4l)
Show SMILES Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccccc1
Show InChI InChI=1/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2
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n/an/a 3.67E+4n/an/an/an/a6.530



Yanbian University College of Pharmacy



Assay Description
Briefly, the enzymatic activity of the PTP1B catalytic domain was determinedat 30C by monitoring the hydrolysis of pNPP. Dephosphorylation of pNPP g...


J Enzyme Inhib Med Chem 28: 1199-204 (2013)


Article DOI: 10.3109/14756366.2012.723206
BindingDB Entry DOI: 10.7270/Q2668C3G
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50081840
PNG
((S)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyla...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139892
PNG
((S)-2-((S)-2-Amino-3-phenyl-propionylamino)-propio...)
Show SMILES C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188503
PNG
((S)-2-((S)-2-Amino-propionylamino)-3-phenyl-propio...)
Show SMILES C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188492
PNG
((S)-2-(2-Amino-acetylamino)-4-methyl-pentanoic aci...)
Show SMILES CC(C)C[C@H](NC(=O)CN)C(O)=O
Show InChI InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188524
PNG
((S)-2-[(S)-2-Amino-3-(1H-indol-3-yl)-propionylamin...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C20H21N3O4/c21-16(10-13-11-22-17-4-2-1-3-15(13)17)19(25)23-18(20(26)27)9-12-5-7-14(24)8-6-12/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1
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n/an/a 8.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188489
PNG
((S)-2-Amino-N-((S)-1-carbamoyl-2-phenyl-ethyl)-3-p...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/t15-,16-/m0/s1
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n/an/a 8.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188526
PNG
((S)-2-[(S)-2-Amino-3-(1H-indol-3-yl)-propionylamin...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C16H21N3O3/c1-9(2)14(16(21)22)19-15(20)12(17)7-10-8-18-13-6-4-3-5-11(10)13/h3-6,8-9,12,14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t12-,14-/m0/s1
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n/an/a 9.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50038066
PNG
((S)-2-((S)-2-Amino-3-methyl-butyrylamino)-3-(1H-in...)
Show SMILES CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C16H21N3O3/c1-9(2)14(17)15(20)19-13(16(21)22)7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188527
PNG
(CHEMBL210851 | Tyr-Trp)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50169129
PNG
((S)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyla...)
Show SMILES C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1
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n/an/a 1.10E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188508
PNG
((S)-2-(2-Amino-acetylamino)-3-(4-hydroxy-phenyl)-p...)
Show SMILES NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
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n/an/a 1.20E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188515
PNG
(CHEMBL379810 | Ser-Ser)
Show SMILES N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C6H12N2O5/c7-3(1-9)5(11)8-4(2-10)6(12)13/h3-4,9-10H,1-2,7H2,(H,8,11)(H,12,13)/t3-,4-/m0/s1
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n/an/a 1.30E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188528
PNG
(CHEMBL438960 | Gln-Gln)
Show SMILES N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C10H18N4O5/c11-5(1-3-7(12)15)9(17)14-6(10(18)19)2-4-8(13)16/h5-6H,1-4,11H2,(H2,12,15)(H2,13,16)(H,14,17)(H,18,19)/t5-,6-/m0/s1
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n/an/a 1.50E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188523
PNG
((S)-2-((S)-2-Amino-propionylamino)-3-(4-hydroxy-ph...)
Show SMILES C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1
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n/an/a 1.70E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188496
PNG
((S)-2-((S)-2-Amino-4-methyl-pentanoylamino)-4-meth...)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1
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n/an/a 1.70E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139894
PNG
(((S)-2-Amino-3-phenyl-propionylamino)-acetic acid ...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O
Show InChI InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1
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n/an/a 1.70E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188491
PNG
((S)-2-(2-Amino-acetylamino)-3-phenyl-propionic aci...)
Show SMILES NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1
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n/an/a 1.70E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188521
PNG
((S)-2-((S)-2-Amino-3-methyl-butyrylamino)-3-methyl...)
Show SMILES CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
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n/an/a 2.10E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188506
PNG
(CHEMBL380174 | Val-Val-Val)
Show SMILES CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C15H29N3O4/c1-7(2)10(16)13(19)17-11(8(3)4)14(20)18-12(9(5)6)15(21)22/h7-12H,16H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,12-/m0/s1
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n/an/a 2.30E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188509
PNG
(Ac-Phe-di-iodo-Tyr | CHEMBL378713)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(I)I
Show InChI InChI=1S/C20H21I2N3O4/c1-13(26)23-17(11-14-5-3-2-4-6-14)19(28)24-18(20(29)25(21)22)12-15-7-9-16(27)10-8-15/h2-10,17-18,27H,11-12H2,1H3,(H,23,26)(H,24,28)/t17-,18-/m0/s1
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n/an/a 2.30E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188482
PNG
(CHEMBL209341 | Gly-Leu-Gly)
Show SMILES CC(C)C[C@H](NC(=O)CN)C(=O)NCC(O)=O
Show InChI InChI=1S/C10H19N3O4/c1-6(2)3-7(13-8(14)4-11)10(17)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t7-/m0/s1
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n/an/a 2.40E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50016695
PNG
((2S)-2-{[(2S)-2-aminopropanoyl]amino}propanoic aci...)
Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
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n/an/a 2.50E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188479
PNG
((S)-2-[(S)-2-Amino-3-(1H-indol-3-yl)-propionylamin...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)/t17-,20-/m0/s1
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UniChem
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PubMed
n/an/a 2.50E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50188531
PNG
(CHEMBL208094 | Lys-Val)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O
Show InChI InChI=1S/C11H23N3O3/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1
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UniChem
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PubMed
n/an/a 2.50E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
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